ChemSpider 2D Image | (1R,2S,3R,14beta,17beta)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol | C27H42O3

(1R,2S,3R,14β,17β)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID26327460

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1r,2s,3r)-5-[2-[(1r,3as,7ar)-1-[(2r)-6-Hydroxy-6-Methyl-Heptan-2-Yl]-7a-Methyl-1,2,3,3a,6,7-Hexahydroinden-4-Yl]ethynyl]-2-Methyl-Cyclohex-4-Ene-1,3-Diol
(1R,2S,3R,14β,17β)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-methyl-9,10-secoestra-4,8-dien-6-in-1,3-diol [German] [ACD/IUPAC Name]
(1R,2S,3R,14β,17β)-17-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol [ACD/IUPAC Name]
(1R,2S,3R,14β,17β)-17-[(2R)-6-Hydroxy-6-méthyl-2-heptanyl]-2-méthyl-9,10-sécoestra-4,8-dién-6-yne-1,3-diol [French] [ACD/IUPAC Name]
4-Cyclohexene-1,3-diol, 5-[2-[(1R,3aS,7aR)-2,3,3a,6,7,7a-hexahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-1H-inden-4-yl]ethynyl]-2-methyl-, (1R,2S,3R)- [ACD/Index Name]
CA9

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 557.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 235.6±24.7 °C
Index of Refraction: 1.558
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5657.64
ACD/KOC (pH 5.5): 16893.84
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5657.63
ACD/KOC (pH 7.4): 16893.84
Polar Surface Area: 61 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 380.7±5.0 cm3

Click to predict properties on the Chemicalize site


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